methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate

C16H17F3N2O4 — CID 110817877

IUPACmethyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H17F3N2O4/c1-25-13(23)5-4-12(22)20-6-8-21(9-7-20)16(24)10-2-3-11(17)15(19)14(10)18/h2-3H,4-9H2,1H3
InChIKeyFHAIKXBIHLYRME-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.34
Rot. Bonds4

About methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate

methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate (PubChem CID 110817877) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
PubChem CID110817877
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Namemethyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H17F3N2O4/c1-25-13(23)5-4-12(22)20-6-8-21(9-7-20)16(24)10-2-3-11(17)15(19)14(10)18/h2-3H,4-9H2,1H3
InChIKeyFHAIKXBIHLYRME-UHFFFAOYSA-N
XLogP1.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882
1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110797204
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801297
3-morpholin-4-yl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]propan-1-one
CID 110422672
2-(4-methylphenyl)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 110365762
methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801344
methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110399002
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 108535738
N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811670
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate (CID 110817877) is methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate is COC(=O)CCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate?
The InChIKey is FHAIKXBIHLYRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-25-13(23)5-4-12(22)20-6-8-21(9-7-20)16(24)10-2-3-11(17)15(19)14(10)18/h2-3H,4-9H2,1H3.
What are the key properties of methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate?
methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate has a molecular weight of 358.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 110817877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).